N-{1-[5-(1-Carbamoyl-2-Mercapto-Ethylcarbamoyl)-Pentylcarbamoyl]-2-[4-(Difluoro-Phosphono-Methyl)-Ph
Thuốc Gốc
Small Molecule
CTHH: C32H41F4N5O13P2S
PTK: 873.7
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C32H41F4N5O13P2S
Phân tử khối
873.7
Monoisotopic mass
873.183292957
InChI
InChI=1S/C32H41F4N5O13P2S/c33-31(34,55(49,50)51)20-9-5-18(6-10-20)14-22(29(47)38-13-3-1-2-4-25(42)40-24(17-57)28(37)46)41-30(48)23(16-27(44)45)39-26(43)15-19-7-11-21(12-8-19)32(35,36)56(52,53)54/h5-12,22-24,57H,1-4,13-17H2,(H2,37,46)(H,38,47)(H,39,43)(H,40,42)(H,41,48)(H,44,45)(H2,49,50,51)(H2,52,53,54)/t22-,23-,24-/m1/s1
InChI Key
InChIKey=JNKZDIBIDJQPGC-WXFUMESZSA-N
IUPAC Name
(3R)-3-{[(1R)-1-[(5-{[(1S)-1-carbamoyl-2-sulfanylethyl]carbamoyl}pentyl)carbamoyl]-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-3-(2-{4-[difluoro(phosphono)methyl]phenyl}acetamido)propanoic acid
Traditional IUPAC Name
(3R)-3-{[(1R)-1-[(5-{[(1S)-1-carbamoyl-2-sulfanylethyl]carbamoyl}pentyl)carbamoyl]-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-3-(2-{4-[difluoro(phosphono)methyl]phenyl}acetamido)propanoic acid
SMILES
NC(=O)[C@@H](CS)NC(=O)CCCCCNC(=O)[C@@H](CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O
Độ hòa tan
1.10e-02 g/l
logP
-0.77
logS
-4.9
pKa (strongest acidic)
0.19
pKa (Strongest Basic)
-9.6
PSA
311.85 Å2
Refractivity
194.36 m3·mol-1
Polarizability
78.28 Å3
Rotatable Bond Count
23
H Bond Acceptor Count
13
H Bond Donor Count
11
Physiological Charge
-5
Number of Rings
2
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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